4-{1-[(2-methoxyphenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-3-phenyl-1H-pyrazole

• ChemBase编号: 534458
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c12nc(c3c(n[nH]c3)c3ccccc3)[nH]c1cnn2Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1ncc2c1nc([nH]2)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H18N6O/c1-28-18-10-6-5-9-15(18)13-27-21-17(12-23-27)24-20(25-21)16-11-22-26-19(16)14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,22,26)(H,24,25)
• InChIKey: BZJCVNDSFMZRNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-methoxyphenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-3-phenyl-1H-pyrazole
• IUPAC传统名: 4-{1-[(2-methoxyphenyl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}-3-phenyl-1H-pyrazole
• 别名: 1-(2-methoxybenzyl)-5-(3-phenyl-1H-pyrazol-4-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.677664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6177053
• LogD (pH = 7.4): 3.6075585
• Log P: 3.6272087
• 摩尔折射率: 128.703 cm^3
• 极化性: 42.733665 Å^3
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.95
• LOG S: -5.28
• 极化表面积: 84.41 Å^2
• 可自由旋转的化学键: 5